ID: ALA4868124

Max Phase: Preclinical

Molecular Formula: C42H55F9N10O11

Molecular Weight: 704.88

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](CCCNC(=N)N)NCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C36H52N10O5.3C2HF3O2/c1-24(47)42-29(12-6-18-37)35(51)44-34(50)28(13-8-20-41-36(38)39)40-19-7-9-25-16-21-45(22-17-25)23-32(48)46-30-14-4-2-10-26(30)33(49)43-27-11-3-5-15-31(27)46;3*3-2(4,5)1(6)7/h2-5,10-11,14-15,25,28-29,40H,6-9,12-13,16-23,37H2,1H3,(H,42,47)(H,43,49)(H4,38,39,41)(H,44,50,51);3*(H,6,7)/t28-,29-;;;/m0.../s1

Standard InChI Key:  CLJQOLGEHRHPMG-YKXHUFBBSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 704.88

Molecular Weight (Monoisotopic): 704.4122

AlogP: 1.52

#Rotatable Bonds: 17

Polar Surface Area: 227.87

Molecular Species: BASE

HBA: 9

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.42

CX Basic pKa: 12.07

CX LogP: -1.02

CX LogD: -6.51

Aromatic Rings: 2

Heavy Atoms: 51

QED Weighted: 0.07

Np Likeness Score: -0.16

References

1. Weinhart CG, Wifling D, Schmidt MF, Neu E, Höring C, Clark T, Gmeiner P, Keller M..  (2021)  Dibenzodiazepinone-type muscarinic receptor antagonists conjugated to basic peptides: Impact of the linker moiety and unnatural amino acids on M₂R selectivity.,  213  [PMID:33571911] [10.1016/j.ejmech.2021.113159]

Source

Source(1):

• Scientific Literature